4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde

C10H7FO2S — CID 130969863

IUPAC4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde
SMILESO=Cc1csc2c(CO)ccc(F)c12
InChIInChI=1S/C10H7FO2S/c11-8-2-1-6(3-12)10-9(8)7(4-13)5-14-10/h1-2,4-5,12H,3H2
InChIKeyCREAXWQWJANYOU-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.35
Rot. Bonds2

About 4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde

4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde (PubChem CID 130969863) has the molecular formula C10H7FO2S and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde
PubChem CID130969863
Molecular FormulaC10H7FO2S
Molecular Weight210.23 g/mol
Exact Mass210.02
IUPAC Name4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde
SMILESO=Cc1csc2c(CO)ccc(F)c12
InChIInChI=1S/C10H7FO2S/c11-8-2-1-6(3-12)10-9(8)7(4-13)5-14-10/h1-2,4-5,12H,3H2
InChIKeyCREAXWQWJANYOU-UHFFFAOYSA-N
XLogP2.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde (CID 130969863) is 4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde is O=Cc1csc2c(CO)ccc(F)c12.
What is the InChIKey of 4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde?
The InChIKey is CREAXWQWJANYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO2S/c11-8-2-1-6(3-12)10-9(8)7(4-13)5-14-10/h1-2,4-5,12H,3H2.
What are the key properties of 4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde?
4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde has a molecular weight of 210.23 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 130969863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).